tert-butyl N-(4-formylpyridin-3-yl)carbamate

• ChemBase ID: 90794
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: n1cc(c(cc1)C=O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1ccncc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-6-12-5-4-8(9)7-14/h4-7H,1-3H3,(H,13,15)
• InChIKey: YLKONQAWPOHLPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-formylpyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-formylpyridin-3-yl)carbamate
• Synonyms: tert-Butyl (4-formylpyridin-3-yl)carbamate; 3-Aminopyridine-4-carboxaldehyde, 3-BOC protected 95%; (4-Formyl-pyridin-3-yl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 116026-95-0
• MDL Number: MFCD02683209
• PubChem SID: 162077525
• PubChem CID: 14177126

CALCULATED PROPERTIES

• Acid pKa: 11.871377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3785816
• LogD (pH = 7.4): 1.3790172
• Log P: 1.3790369
• Molar Refractivity: 60.7773 cm^3
• Polarizability: 22.459755 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 96%